- InChI
- InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3
- InChI Key
- KKZMIDYKRKGJHG-UHFFFAOYSA-N
- Formula
- C9H7NO2
- SMILES
- COC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 161.16
- CAS
- 1129-35-7
- Other Names
-
- Benzoic acid, p-cyano-, methyl ester
- p-Cyanobenzoic acid methyl ester
- Methyl p-cyanobenzoate
- Methyl 4-cyanobenzoate
- 4-Cyanobenzoic acid methyl ester
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 816.60 | kJ/mol | NIST |
| BasG | 785.60 | kJ/mol | NIST |
| EA | [0.85; 0.98] | eV |
|
| EA | 0.98 ± 0.09 | eV | NIST |
| EA | 0.85 ± 0.09 | eV | NIST |
| ΔfG° | 26.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -83.95 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.20 | kJ/mol | Joback Calculated Property |
| IE | 9.72 | eV | NIST |
| log10WS | -2.07 | Crippen Calculated Property | |
| logPoct/wat | 1.345 | Crippen Calculated Property | |
| McVol | 122.730 | ml/mol | McGowan Calculated Property |
| Pc | 3284.05 | kPa | Joback Calculated Property |
| Tboil | 615.35 | K | Joback Calculated Property |
| Tc | 848.48 | K | Joback Calculated Property |
| Tfus | 367.28 | K | Joback Calculated Property |
| Vc | 0.481 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [276.21; 325.78] | J/mol×K | [615.35; 848.48] |
|
| Cp,gas | 276.21 | J/mol×K | 615.35 | Joback Calculated Property |
| Cp,gas | 286.09 | J/mol×K | 654.20 | Joback Calculated Property |
| Cp,gas | 295.30 | J/mol×K | 693.06 | Joback Calculated Property |
| Cp,gas | 303.87 | J/mol×K | 731.91 | Joback Calculated Property |
| Cp,gas | 311.80 | J/mol×K | 770.77 | Joback Calculated Property |
| Cp,gas | 319.10 | J/mol×K | 809.62 | Joback Calculated Property |
| Cp,gas | 325.78 | J/mol×K | 848.48 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 416.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-cyano-, methyl ester.
Sources
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